CID 139589896

Microginin 704

Structural Information

Molecular Formula
C35H52N4O9S
SMILES
CCCCCCC[C@@H]([C@@H](C(=O)N(C)[C@@H](CCS(=O)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)O)O)N
InChI
InChI=1S/C35H52N4O9S/c1-5-6-7-8-9-10-27(36)31(41)34(44)39(2)30(19-20-49(4)47)33(43)37-28(21-23-11-15-25(40)16-12-23)32(42)38-29(35(45)46)22-24-13-17-26(48-3)18-14-24/h11-18,27-31,40-41H,5-10,19-22,36H2,1-4H3,(H,37,43)(H,38,42)(H,45,46)/t27-,28-,29-,30-,31-,49?/m0/s1
InChIKey
IQSISHQRPPTNJD-FEBNODRBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-2-hydroxydecanoyl]-methylamino]-4-methylsulfinylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.3455 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.35278 247.0
[M+Na]+ 727.33472 260.1
[M-H]- 703.33822 255.9
[M+NH4]+ 722.37932 257.6
[M+K]+ 743.30866 254.4
[M+H-H2O]+ 687.34276 249.3
[M+HCOO]- 749.34370 232.5
[M+CH3COO]- 763.35935 287.5
[M+Na-2H]- 725.32017 292.3
[M]+ 704.34495 238.6
[M]- 704.34605 238.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.